Scopus
YÖKSİS Eşleşti
EPR study of gamma-irradiated diaminoglyoxime single crystals
Journal of Molecular Structure · Kasım 2011
YÖKSİS Kayıtları
EPR study of gamma irradiated diaminoglyoxime single crystals
Journal of Molecular Structure · 2011 SCI
PROFESÖR ÜLKÜ AKPINAR →
EPR study of gamma irradiated diaminoglyoxime single crystals
Journal of Molecular Structure · 2011 SCI-Expanded
DOKTOR ÖĞRETİM ÜYESİ FATİH SEVGİ →
EPR study of gamma-irradiated diaminoglyoxime single crystals
Journal of Molecular Structure · 2011 SSCI
ÖĞRETİM GÖREVLİSİ LEVENT ATEŞ →
Makale Bilgileri
DergiJournal of Molecular Structure
Yayın TarihiKasım 2011
Cilt / Sayfa1005 · 8-11
Scopus ID2-s2.0-80755190046
Özet
Gamma irradiated single crystals of diaminoglyoxime (DAG), were investigated with electron paramagnetic resonance (EPR) spectroscopy at room temperature and at different orientations in the magnetic field. Taking the chemical structure and the experimental spectra of the irradiated DAG single-crystal into consideration we assumed that iminoxy type paramagnetic species were produced where the unpaired electron is delocalized on N atoms. Depending on this assumption, an iminoxy radical was modeled and EPR parameters were calculated using the MP2/6-311++G(d,p)-level of theory and then the calculated hyperfine-coupling constants were used as initial guess for simulations. The experimental and simulated spectra for each of the three crystallographic axes well matched with the modeled radical. We thus identified an iminoxy radical as a paramagnetic species produced in DAG. The experimental g-factor and theoretically calculated hyperfine coupling constants of this radical were found to be anisotropic, with the average values giso = 2.0150, aN(4) = -2.71 mT, aN(3) = 1.46 mT, a N(9) = 0.29 mT, aN(12) = 0.51 mT, aH(10) = -0.53 mT, aH(11) = -0.55 mT, aH(13) = -0.36 mT and a H(14) = -0.42 mT, respectively. © 2011 Elsevier Inc. All rights reserved.
Yazarlar (7)
1
L. Ate
2
O. Dereli
3
E. Turkkan
4
Ulku Sayin
5
F. Sevgi
6
Recep Tapramaz
7
M. Birey
Anahtar Kelimeler
DAG
Diaminoglyoxime
EPR
g-Factor
Hyperfine
MP2
Kurumlar
Ankara Üniversitesi
Ankara Turkey
Ondokuz Mayis University Faculty of Science and Arts
Samsun Turkey
Selçuk Üniversitesi
Selçuklu Turkey
Metrikler
6
Atıf
7
Yazar
6
Anahtar Kelime